[QE-users] Löwdin charge analysis

[Ms. Chandrika K.]

In Quantum ESPRESSO projwfc.x Löwdin charge analysis for a heterostructure, how should the quantity TV − TCS be interpreted in terms of charge transfer?
If TV − TCS < 0 for a layer (for example, hBN = −0.455), does this indicate electron gain (anionic character) or electron loss / donation (cationic character)?
Could someone clarify the sign convention used for the Löwdin charge analysis.









Chandrika Yadav K

Research Scholar

NanoElectronics Laboratory

Amrita Viswa Vidyapeetham

Bangalore

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